Formation Energy of Intrinsic and Impurity Defects in Tin Dioxide
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Defects in the tin dioxide determine its main characteristics, which are widely used in gas sensors. In the tin dioxide, the native and impurity defects were investigated using the density functional theory. It was shown that the oxygen vacancies dominate between the uncharged defects and the cobalt atoms occupy the places of tin atoms in the case of the cobalt doping. The found defects structures explain the contradictory experimental results obtained previously.
Keywordsgas sensors DFT tin dioxide cobalt doping defects
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The authors are grateful to the Institute of Informatics and Automation Problems (National Academy of Sciences of Armenia) (http://cloud.asnet.am/) and to the ISTC Foundation (https://istc.am/) for computer resources provided for computations.
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